Uranyl-glycine-water complexes in solution: Comprehensive computational modeling of coordination geometries, stabilization energies, and luminescence properties

Inorganic Chemistry

Volumn 50, Issue 6, 2011, Pages 2082-2093

  Su, Jing ^a   Zhang, Kai ^a   Eugen Schwarz, W H ^a,b   Li, Jun ^a  

^a TSINGHUA UNIVERSITY   (China)

^b UNIVERSITY OF SIEGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

GLYCINE; URANIUM DERIVATIVE; URANIUM DIOXIDE; WATER;

ARTICLE; CHEMISTRY; LUMINESCENCE; QUANTUM THEORY; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

GLYCINE; LUMINESCENCE; QUANTUM THEORY; SOLUTIONS; THERMODYNAMICS; URANIUM COMPOUNDS; WATER;

EID: 79954448032     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic200204p     Document Type: Article

References (177)

1. (a) Taylor, D. M. J. Alloys Compd. 1998, 271-273, 6.
2. (b) Guilmette, R. A. J. Alloys Compd. 1998, 271-273, 66.
3. (c) Stradling, G. N. J. Alloys Compd. 1998, 271-273, 72.
4. (d) Wolf, S. F. In The Chemistry of the Actinide and Transactinide Elements, 3rd ed.; Morss, L. R., Edelstein, N. M., Fuger, J., Katz, J. J., Eds.; Springer: Dordrecht, The Netherlands, 2006; Vol. 5, Chapter 30;
5. (e) Durbin, P. W. In The Chemistry of the Actinide and Transactinide Elements, 3rd ed.; Morss, L. R., Edelstein, N. M., Fuger, J., Katz, J. J., Eds.; Springer: Dordrecht, The Netherlands, 2006; Vol. 5, Chapter 31.
6. (a) Szigethy, G.; Xu, J.; Gorden, A. E. V.; Teat, S. J.; Shuh, D. K.; Raymond, K. N. Eur. J. Inorg. Chem. 2008, 2143-2147.
7. (b) Gorden, A. E. V.; Xu, J.; Szigethy, G.; Oliver, A.; Shuh, D. K.; Raymond, K. N. J. Am. Chem. Soc. 2007, 129, 6674.
8. (c) Gramer, C. J.; Raymond, K. N. Inorg. Chem. 2004, 43, 6397.
9. (d) Veeck, A. C.; White, D. J.; Whisenhunt, D. W., Jr.; Xu, J.; Gorden, A. E. V.; Romanovski, V.; Hoffman, D. C.; Raymond, K. N. Solvent Extr. Ion Exch. 2004, 22, 1037.
10. (e) Xu, J.; Gorden, A. E. V.; Raymond, K. N. Eur. J. Org. Chem. 2004, 3244.
11. (f) Guilmette, R. A.; Hakimi, R.; Durbin, P. W.; Xu, J.; Raymond, K. N. Radiat. Prot. Dosim. 2003, 105, 527.
12. (g) Gorden, A. E. V.; Xu, J.; Raymond, K. N.; Durbin, P. W. Chem. Rev. 2003, 103, 4207.
13. (h) Xu, J.; Durbin, P. W.; Kullgren, B.; Ebbe, S. N.; Uhlir, L. C.; Raymond, K. N. J. Med. Chem. 2002, 45, 3963.
14. (a) Tsushima, S.; Götz, C.; Fahmy, K. Chem-Eur. J. 2010, 16, 8029;
15. (b) Páez-Henúndez, D.; Ramírez-Tagle, R.; Codorniu-Hernández, E.; Montero-Cabrera, L. A.; Arratia-Pérez, R. Polyhedron 2010, 29, 975;
16. (c) Wåhlin, P.; Schimmelpfennig, B.; Wahlgren, U.; Grenthe, I.; Vallet, V. Theor. Chem. Acc. 2009, 124, 377;
17. (d) Cao, Z.; Balasubramanian, K. J. Chem. Phys. 2009, 131, 164504;
18. (e) Bühl, M.; Sieffert, N.; Wipff, G. Chem. Phys. Lett. 2009, 467, 287;
19. (f) Frick, R. J.; Hofer, T. S.; Pribil, A. B.; Randolf, B. R.; Rode, B. M. J. Phys. Chem. A 2009, 113, 12496;
20. (g) Austin, J. P.; Sundararajan, M.; Vincent, M. A.; Hillier, I. H. Dalton Trans. 2009, 5902;
21. (h) Wåhlin, P.; Danilo, C.; Vallet, V.; Réal, F.; Flament, J.-P.; Wahlgren, U. J. Chem. Theory Comput. 2008, 4, 569;
22. (i) Sundararajan, M.; Campbell, A. J.; Hillier, I. H. J. Phys. Chem. A 2008, 112, 4451;
23. (j) Nichols, P.; Bylaska, E. J.; Schenter, G. K.; de Jong, W. J. Chem. Phys. 2008, 128, 124507;
24. (k) Bühl, M.; Diss, R.; Wipff, G. Inorg. Chem. 2007, 46, 5196;
25. (l) Tsushima, S. J. Phys. Chem. A 2007, 111, 3613;
26. (m) Gutowski, K. E.; Dixon, D. A. J. Phys. Chem. A 2006, 110, 8840;
27. (n) Infante, I.; van Stralen, B.; Visscher, L. J. Comput. Chem. 2006, 27, 1156;
28. (o) Shamov, G. A.; Schreckenbach, G. J. Phys. Chem. A 2005, 109, 10961;
29. (p) 2006, 110, 12072.
30. (q) Bühl, M.; Diss, R.; Wipff, G. J. Am. Chem. Soc. 2005, 127, 13506.
31. (a) Kubicki, J. D.; Halada, G. P.; Jha, P.; Phillips, B. L. Chem. Cent. J 2009, 3, 10.
32. (b) Gutowski, K. E.; Cocalia, V. A.; Griffin, S. T.; Bridges, N. J.; Dixon, D. A.; Rogers, R. D. J. Am. Chem. Soc. 2007, 129, 526.
33. (c) Kremleva, A.; Krüiger, S.; Rösch, N. Inorg. Chim. Acta 2009, 362, 2542.
34. (d) Ray, R. S.; Krüger, S.; Rösch, N. Dalton Trans. 2009, 3590.
35. (a) Wilkerson, M. P.; Berg, J. M. J. Phys. Chem. A 2008, 112, 2515.
36. (b) Wilkerson, M. P.; Arrington, C. A.; Berg, J. M.; Scott, B. L. J. Alloys Compd. 2007, 444-445, 634.
37. (c) Wilkerson, M. P.; Berg, J. M.; Hopkins, T. A.; Deweya, H. J. J. Solid State Chem. 2005, 178, 584.
38. (d) Wilkerson, M. P.; Barefield, J. E.; Berg, J. M.; Dewey, H. J.; Hopkins, T. A. J. Nucl. Sci. Technol. 2002, No. Suppl. 3, 129-131.
39. (e) Saracino, G. A. A.; Improta, R.; Barone, V. Chem. Phys. Lett. 2003, 373, 411.
40. (f) Talbot-Eeckelaers, C.; Pope, S. J. A.; Hynes, A. J.; Copping, R.; Jones, C. J.; Taylor, R. J.; Faulkner, S.; Sykes, D.; Livens, F. R.; May, I. J. Am Chem. Soc. 2007, 129, 2442.
41. (a) Shi, Z.; Liu, C.; Zachara, J. M.; Wang, Z.; Deng, B. Environ. Sci. Technol. 2009, 43, 8344.
42. (b) Wang, Z.; Zachara, J. M.; Liu, C.; Gassman, P. L.; Felmy, A. R.; Clark, S. B. Radiochim. Acta 2008, 96, 591.
43. (c) Chang, H.-S.; Korshin, G. V.; Wang, Z.; Zachara, J. M. Environ. Sci. Technol. 2006, 40, 1244.
44. (d) Wang, Z.; Felmy, A. R.; Xia, Y.; Buck, E. C. J. Alloys Compd. 2006, 418, 166.
45. (e) Wang, Z.; Zachara, J. M.; McKinley, J. P.; Smith, S. C. Environ. Sci. Technol. 2005, 39, 2651.
46. (f) Wang, Z.; Zachara, J. M.; Gassman, P. L.; Liu, C.; Qafoku, O.; Yantasee, W.; Catalano, J. G. Geochim. Cosmochim. Acta 2005, 69, 1391.
47. (g) Wang, Z.; Zachara, J. M.; Yantasee, W.; Gassman, P. L.; Liu, C.; Joly, A. G. Environ. Sci. Technol. 2004, 38, 5591.
48. Heaven, M. C. Phys. Chem. Chem. Phys. 2006, 8, 4497.
49. Geipel, G. Coord. Chem. Rev. 2006, 250, 844.
50. (a) Ansoborlo, E.; Bion, L.; D oizi, D.; Moulin, C.; Lourenco, V.; Madic, C.; Cote, G.; van der Lee, J.; Moulin, V. Radiat. Prot. Dosim. 2007, 127, 97.
51. (b) Sinkov, S. I.; Choppin, G. R.; Taylor, R. J. J. Solution Chem. 2007, 36, 815.
52. (c) Dozol, M.; Hagemann, R. Pure Appl. Chem. 1993, 65, 1081.
53. (d) Amayri, S.; Arnold, T.; Reich, T.; Foerstendorf, H.; Geipel, G.; Bernhard, G.; Massanek, A. Environ. Sci. Technol. 2004, 38, 6032.
54. (e) Markich, S. J. Sci. World J 2002, 2, 707.
55. (f) Huang, H.; Chaudhary, S.; van Horn, J. D. Inorg. Chem. 2005, 44, 813.
56. (g) Xie, W.; Badawi, A.; Huang, H.; van Horn, J. D. J. Inorg. Biochem. 2009, 103, 58.
57. (h) Meinrath, G.; Lis, S.; Stryla, Z.; Noubactep, C. J. Alloys Compd. 2000, 300-301, 107.
58. (i) Christiane Goirller-Walrand, C.; De Houwer, S.; Fluyt, L.; Binnemans, K. Phys. Chem. Chem. Phys. 2004, 6, 3292.
59. (j) Billard, I. Appl. Spectrosc. 2003, 57, 1027.
60. (k) Wang, G.; Su, Y.; Monts, D. L. J. Phys. Chem. A 2008, 112, 10502.
61. (l) Formosinho, S. J. Photochem. Photobiol. Sci. 2003, 2, 569.
62. (m) Billard, I.; Rustenholtz, A.; Sémon, L.; Lüitzenkirchen, K. Chem. Phys. 2001, 270, 345.
63. (n) Bouby, M.; Billard, I.; Bonnenfant, A.; Klein, G. Chem. Phys. 1999, 240, 353.
64. (o) Ke, H-Y. D.; Rayson, G. D. Appl. Spectrosc. 1992, 46, 1376.
65. (a) de Jong, W. A.; Aprà, E.; Windus, T. L.; Nichols, J. A.; Harrison, R. J.; Gutowski, K. E.; Dixon, D. A. J. Phys. Chem. A 2005, 109, 11568.
66. (b) García-Hernández, M.; Willnauer, C.; Krüger, S.; Moskaleva, L. V.; Riösch, N. Inorg. Chem. 2006, 45, 1356.
67. (c) Vallet, V.; Macak, P.; Wahlgren, U.; Grenthe, I. Theor. Chem. Acc. 2006, 115, 145.
68. (d) Schlosser, F.; Krüger, S.; Rösch, N. Inorg. Chem. 2006, 45, 1480.
69. (e) Bühl, M.; Sieffert, N.; Golubnychiy, V.; Wipff, G. J. Phys. Chem. A 2008, 112, 2428.
70. (f) Ruiperez, F.; Wahlgren, U. J. Phys. Chem. A 2010, 114, 3615.
71. Günther, A.; Geipel, G.; Bernhard, G. Polyhedron 2007, 26, 59.
72. Gharib, F.; Mojtabaei, R. Russ. J. Inorg. Chem. 2005, 50, 1536.
73. (a) Szabó, Z.; Grenthe, I. Inorg. Chem. 2000, 39, 5036.
74. (b) Jiang, J.; Renshaw, J. C.; Sarsfierld, M. J.; Livens, F. R.; Collison, D.; Charnock, J. M.; Eccles, H. Inorg. Chem. 2003, 42, 1233.
75. (c) Rao, L.-F.; Garnov, A. Y.; Jiang, J.; Di Bernardo, P.; Zanonato, P. L.; Bismondo, A. Inorg. Chem. 2003, 42, 3685.
76. (d) Moll, H.; Geipel, G.; Reich, T.; Bernhard, G.; Fanghanel, T.; Grenthe, I. Radiochim. Acta 2003, 91, 11.
77. (e) Feldman, I.; Koval, L. Inorg. Chem. 1963, 2, 145.
78. (f) Chaudbari, B. S.; Kelkar, S. S.; Nemade, B. I. J. Electrochem. Soc. India 1981, 31, 143.
79. (a) Lagrange, P.; Schneider, M.; Lagrange, J. J., Chhim., Phys. Phys.-Chem. Biol. 1998, 95, 2280.
80. (b) Lagrange, P.; Schneider, M.; Zare, K.; Lagrange, J. Polyhedron 1994, 13, 861.
81. (c) Bismondo, A.; Rizzo, L.; Tomat, G.; Curto, D.; Di Bernardo, P.; Cassol, A. Inorgi. Chimi. Acta 1983, 74, 21.
82. (d) Dongre, V. G.; Dhuley, D. G. Curr. Sci. 1980, 49, 305.
83. (e) Ramanujam, V. V.; Rengaraj, K.; Sivasankar, B. Bull., Chem., Soc. Jpn. 1979, 52, 2713.
84. (f) Cefola, M.; Taylor, R. C.; Gentile, P. S.; Celiano, A. C. J. Phys. Chem. 1962, 66, 790.
85. (g) Farook, O.; Malik, A. U.; Ahmad, N.; Rahman, S. M. F. J. Electroanal. Chem. 1970, 24, 464.
86. (h) Sergeev, G. M.; Korshunov, I. A. Radiokhimiya 1973, 15, 621.
87. (i) Singh, S.; Yadava, L.; Yadava, P. C.; Yadava, K. L. Bull. Soc. Chim. France Part.1 1984, 11-12, 349.
88. Alcock, N. W.; Flanders, D. J.; Kemp, T. J.; Shand, M. A. J. Chem. Soc., Dalton Trans. 1985, 517.
89. Keramidas, A. D.; Rikkou, M. P.; Drouza, C.; Raptopoulou, C. P.; Terzis, A.; Pashalidis, I. Radiochim. Acta 2002, 90, 549.
90. 2+ unit, and of the complex ions in solution are shifted, which makes Figure 1 schematic.
91. (a) Wang, S. G.; Qiu, Y. X.; Fang, H.; Schwarz, W. H. E. Chem.-Eur. J. 2006, 12, 4101.
92. (b) Schwarz, W. H. E. J. Chem. Educ 2010, 87, 444.
93. Ghosh, R.; Mondal, J. A.; Ghosh, H. N.; Palit, D. K J. Phys. Chem. A 2010, 114, 5263.
94. Zhang, Z.; Pitzer, R. M. J. Phys. Chem. A 1999, 103, 6880.
95. Rabinowitch, E.; Belford, R. L. Spectroscopy and Photoechemisty of Uranyl Compounds; Oxford University Press: Oxford, U. K., 1964.
96. Szabó, Z.; Toraishi, T.; Vallet, V.; Grenthe, I. Coord., Chem., Rev. 2006, 250, 784.
97. Tsushima, S. Inorg. Chem. 2009, 48, 4856.
98. Denning, R. G. J. Phys. Chem. A 2007, 111, 4125.
99. Denning, R. G. Struct. Bonding (Berlin) 1992, 79, 215.
100. (a) Denning, R. G.; Snellgrove, T. R.; Woodwark, D. R. Mol. Phys. 1976, 32, 419.
101. (b) Denning, R. G.; Foster, D. N. P.; Snellgrove, T. R.; Woodwark, D. R Mol. Phys. 1979, 37, 1089.
102. (c) Barker, T. J.; Denning, R. G.; Thorne, J. R. G. Inorg. Chem. 1973, 26, 1721.
103. (a) Moran, D. M.; Metcalf, D. H.; Richardson, F. S. Inorg. Chem. 1992, 31, 819.
104. (b) Metcalf, D. H.; Dai, S.; Del Cul, G. D.; Toth, L. M Inorg. Chem. 1995, 34, 5573.
105. Flint, C. D.; Tanner, P. A. J. Chem. Soc., Faraday Trans. II 1978, 74, 2210.
106. (a) Nichols, E. L.; Howes, H. L.; Wick, F. G. Phys. Rev. 1919, 14, 201.
107. (b) Volod'ko, L. V.; Komyak, A. I.; Vitkovskli, G. P.; Sleptsov, S. E. J. Appl. Spectrosc. 1974, 20, 480.
108. (a) Jezowska-Trzebiatowska, B.; Bartecki, A. Spectrochim. Acta 1962, 18, 799.
109. (b) Ballhausen, C. T. Theor. Chim. Acta
110. (Berl) 1963, 1, 285.
111. Huang, K.; Rhys, A. Proc. R Soc., London 1973, 204 A, 406.
112. Wong, D. P.; Wong, A. Y. C.; Wong, E. Y. J. Chem. Phys. 1972, 56, 2838.
113. (a) Réal, F.; Gomes, A. S. P.; Visscher, L.; Vallet, V.; Eliav, E. J. Phys. Chem. A. 2009, 113, 12504.
114. (b) Réal, F.; Vallet, V.; Marian, C.; Wahlgren, U. J. Chem. Phys. 2007, 127, 214302.
115. Pierloot, K.; van Besien, E. J. Chem. Phys. 2005, 123, 204309.
116. (a) Pierloot, K.; van Besien, E.; van Lenthe, E.; Baerends, E. J. J. Chem. Phys. 2007, 126, 194311.
117. (b) van Besien, E.; Pierloot, K.; Görller-Walrand, C. Phys. Chem. Chem. Phys. 2006, 8, 4311.
118. Matsika, S.; Pitzer, R. M. J. Phys. Chem. A 2001, 105, 637.
119. Grenthe, I.; Fuger, J.; Konings, R. J. M.; Lemire, R. J.; Muller, A. B.; Nguyen-Trung, C.; Wanner, H. Chemical Thermodynamics of Uranium. NEA-TDB; OECD, Nuclear Energy Agency Data Bank; Elsevier/North Holland: Amsterdam, The Netherlands, 1992.
120. Neese, F. Coord. Chem. Rev. 2009, 253, 526.
121. Wei, F.; Wu, G. S.; Schwarz, W. H. E.; Li, J. Theor. Chem. Acc., 2011, DOI: 10.1007/s00214-010-0885-5.
122. Wei, F.; Wu, G.-S.; Li. J. J. Chem. Theory Comput., in press.
123. ADF 2007.01; SCM, Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands (http://www.scm.com).
124. (a) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Thheor., Chem. Acc. 1998, 99, 391.
125. (b) te Velde, G.; Bickelhaupt, F. M.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Baerends, E. J.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
126. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
127. van Lenthe, E.; Baerends, E. J. J. Comput. Chem. 2003, 24, 1142.
128. (a) van Lenthe, E.; Ehlers, A. E.; Baerends, E. J. J. Chrm. phys. 1999, 110, 8943.
129. (b) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783.
130. (c) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
131. (d) van Lenthe, E.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1996, 105, 6505.
132. (e) van Lenthe, E.; van Leeuwen, R.; Baerends, E. J.; Snijders, J. G. Int., J., Quantum. Chem. 1996, 57, 281.
133. van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem. Rev. 1994, 94, 1873.
134. (a) Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans 2 1993, 799.
135. (b) Pye, C. C.; Ziegler, T. Theor. Chem. Acc. 1999, 101, 396.
136. Allinger, N. L.; Zhou, X.; Bergsma, J. J. Mol. Struct. (THEOCHEM) 1994, 312, 69.
137. (a) Lee, B.; Richards, F. M. J. Mol. Biol. 1971, 55, 379.
138. (b) Richards, F. M. Annu. Rev. Biophys. Bioeng. 1977, 6, 151.
139. (a) Connolly, M. L. J. Appl. Crystallogr. 1983, 16, 548.
140. (b) Connolly, M. L. J. Mol Graphics Model! 1993, 11, 139.
141. The SES option was used in Figures 3 and 5 and in Table 3 with single-point COSMO calculations at optimized gas-phase geometries. The SAS option was used in Tables 1, 2, and 4 with geometry optimizations with COSMO.
142. (a) Ben-Naim, A.; Marcus, Y. J. Chem. Phys. 1984, 81, 2016.
143. (b) McQuarrie, D. A.; Simon, J. D. Molecular Thermodynamcis; University Science Books: Sausalito, CA, 1999.
144. Wang, F.; Ziegler, T.; van Lenthe, E.; van Gisbergen, S.; Baerends, E. J. J. Chem. Phys. 2005, 122, 204103.
145. Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2000, 112, 1344.
146. (a) Lee, S. Y.; Heller, E. J. J. Chem. Phys. 1979, 71, 4777.
147. (b) Heller, E. J.; Sundberg, R. L.; Tannor, D. J. Phys. Chem. 1982, 86, 1822.
148. (c) Heller, E. J. Acc. Chem. Res. 1981, 14, 368.
149. (d) Tannor, D. J.; Heller, E. J. J. Chem. Phys. 1982, 77, 202.
150. (a) Neese, F.; Petrenko, T.; Ganyushin, D.; Olbrich, G. Coord. Chem. Rev. 2007, 251, 288.
151. (b) Petrenko, T.; Neese, F. J. Chem. Phys. 2007, 127, 164319.
152. (a) Acosta, A.; Zink, J. I. J. Organomet. Chem. 1998, 554, 87.
153. (b) Bailey, S. E.; Eikey, R. A.; Abu-Omar, M. M.; Zink, J. I. Inorg. Chem. 2002, 41, 1755.
154. Fonger, W. H.; Struck, C. W. J. Chem. Phys. 1974, 60, 1994.
155. (a) Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra; McGraw-Hill: New York, 1955.
156. (b) McHale, J. L. Molecular Spectroscopy; Prentice Hall: Upper Saddle River, NJ, 1999.
157. de Jong, W. A.; Visscher, L.; Nieuwpoort, W. C. J. Mol. Struct. (Theochem) 1999, 458, 41.
158. Straka, M.; Dyall, K. G.; Pyykkö, P. Theor. Chem. Acc. 2001, 106, 393.
159. Jackson, V. E.; Craciun, R.; Dixon, D. A.; Peterson, K. A.; de Jong, W. A. J. Phys. Chem. A 2008, 112, 4095.
160. Hay, P. J.; Martin, R. L.; Schreckenbach, G. J. Phys. Chem. A 2000, 104, 6259.
161. Siboulet, B.; Marsden, C. J.; Vitorge, P. Chem. Phys. 2006, 326, 289.
162. (a) Vallet, V.; Moll, H.; Wahlgren, U.; Szabó, Z.; Grenthe, I. Inorg. Chem. 2003, 42, 1982.
163. (b) Vázquez, J.; Bo, C.; Poblet, J. M.; de Pablo, J.; Bruno, J. Inorg. Chem. 2003, 42, 6136.
164. (c) Ikeda, A.; Hennig, C.; Tsushima, S.; Takao, K.; Ikeda, Y.; Scheinost, A. C.; Bernhard, G. Inorg. Chem. 2007, 46, 4212.
165. (d) Boulet, B.; Joubert, L.; Cote, G.; Bouvier-Capely, C.; Cossonnet, C.; Adamo, C. Inorg. Chem. 2008, 47, 7983.
166. (e) Ikeda-Ohno, A.; Hennig, C.; Tsushima, S.; Scheinost, A. C.; Bernhard, G.; Yaita, T. Inorg. Chem. 2009, 48, 7201.
167. Bismondo, A.; Casellato, U.; Sitran, S. Inorg. Chem. Acta 1985, 110, 205.
168. Wada, G.; Tamura, E.; Okina, M.; Nakamura, M. Bull. Chem. Soc. Jpn. 1982, 55, 3064.
169. Klamt, A. Cosmo-RS: from quantum chemistry to fluid phase thermodynamics and drug design; Elsevier: Amsterdam, The Netherlands, 2005.
170. Sinnecker, S.; Rajendran, A.; Klamt, A.; Diedenhofen, M.; Neese, F. J. Phys. Chem. A 2006, 110, 2235-2245.
171. Lange's Handbook of Chemistry, 15th ed.; Dean, J. A., Ed.; McGraw-Hill: New York, 1999.
172. de Oliveira, C. A. F.; Hamelberg, D.; McCammon, J. A. J. Phys. Chem. B 2006, 110, 22695.
173. Billard, I.; Geipel, G. Springer Ser. Fluoresc. 2008, 5, 465.
174. (a) Bell, J. T.; Biggers, R. E. J. Mol. Spectrosc. 1965, 18, 247.
175. (b) Bell, J. T.; Biggers, R. E. J. Mol. Spectrosc. 1968, 25, 312.
176. Herzberg, G. Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules; Van Nostrand Reinhold Company: New York, 1950.
177. Kasha, M. Faraday Discuss. 1950, 9, 14.